Opened 7 months ago
Closed 7 months ago
#17131 closed defect (duplicate)
Crash on Mac waking from sleep
Reported by: | Owned by: | Tom Goddard | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | Window Toolkit | Version: | |
Keywords: | Cc: | ||
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: macOS-14.6.1-arm64-arm-64bit ChimeraX Version: 1.9 (2024-12-11 19:11:19 UTC) Description Last time you used ChimeraX it crashed. This is a known crash that we are unable to fix. Here is information that may help you avoid this crash. The Qt window toolkit crashed due to a display configuration change, typically when waking from sleep or when an external display is disconnected or connected. This has only been seen on Mac computers. We hope a newer version of Qt will fix it. We update ChimeraX daily builds whenever a new Qt is released. You can check here https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#macdisplay to see if it has been fixed in a newer ChimeraX. Fatal Python error: Segmentation fault Thread 0x00000003110f7000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 579 in _handle_results File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x00000003100eb000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 531 in _handle_tasks File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030f0df000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/selectors.py", line 415 in select File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/connection.py", line 930 in wait File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 502 in _wait_for_updates File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 522 in _handle_workers File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030e0d3000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030d0c7000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030c0bb000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030b0af000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030a0a3000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x0000000309097000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030808b000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x000000030707f000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x0000000306073000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Thread 0x0000000305067000 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/multiprocessing/pool.py", line 114 in worker File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 975 in run File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 1038 in _bootstrap_inner File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/threading.py", line 995 in _bootstrap Current thread 0x00000001f2858f40 (most recent call first): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 330 in event_loop File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1054 in init File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1217 in File "", line 88 in _run_code File "", line 198 in _run_module_as_main Extension modules: chimerax.arrays._arrays, numpy.core._multiarray_umath, numpy.core._multiarray_tests, numpy.linalg._umath_linalg, numpy.fft._pocketfft_internal, numpy.random._common, numpy.random.bit_generator, numpy.random._bounded_integers, numpy.random._mt19937, numpy.random.mtrand, numpy.random._philox, numpy.random._pcg64, numpy.random._sfc64, numpy.random._generator, chimerax.geometry._geometry, PyQt6.QtCore, PyQt6.QtGui, PyQt6.QtWidgets, PyQt6.QtNetwork, PyQt6.QtPrintSupport, PyQt6.QtWebChannel, PyQt6.QtWebEngineCore, PyQt6.QtWebEngineWidgets, chimerax.atomic_lib._load_libs, tinyarray, chimerax.atomic.cymol, chimerax.atomic.cytmpl, chimerax.map._map, charset_normalizer.md, requests.packages.charset_normalizer.md, requests.packages.chardet.md, PIL._imaging, kiwisolver._cext, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.pdb_lib._load_libs, chimerax.surface._surface, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, lz4._version, lz4.frame._frame, msgpack._cmsgpack, chimerax.core._serialize, PyQt6.QtOpenGL, PyQt6.QtOpenGLWidgets, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, chimerax.pdb._pdbio, lxml._elementpath, lxml.etree, chimerax.atom_search.ast, chimerax.chem_group._chem_group, PIL._imagingmath, chimerax.alignment_algs._sw, chimerax.dssp._dssp, chimerax.alignment_algs._nw (total: 63) {"app_name":"ChimeraX","timestamp":"2025-03-19 13:13:25.00 +0100","app_version":"1.9.0","slice_uuid":"17982d98-65bc-3327-8526-577ec996453c","build_version":"1.9.0.0","platform":1,"bundleID":"edu.ucsf.cgl.ChimeraX","share_with_app_devs":0,"is_first_party":0,"bug_type":"309","os_version":"macOS 14.6.1 (23G93)","roots_installed":0,"name":"ChimeraX","incident_id":"F133D96A-5022-4BEA-8BCF-F3089C81075E"} { "uptime" : 15000, "procRole" : "Foreground", "version" : 2, "userID" : 501, "deployVersion" : 210, "modelCode" : "Mac14,9", "coalitionID" : 1610, "osVersion" : { "train" : "macOS 14.6.1", "build" : "23G93", "releaseType" : "User" }, "captureTime" : "2025-03-19 13:13:01.5478 +0100", "codeSigningMonitor" : 1, "incident" : "F133D96A-5022-4BEA-8BCF-F3089C81075E", "pid" : 1607, "translated" : false, "cpuType" : "ARM-64", "roots_installed" : 0, "bug_type" : "309", "procLaunch" : "2025-03-19 09:15:19.3595 +0100", "procStartAbsTime" : 24155123195, "procExitAbsTime" : 366442060614, "procName" : "ChimeraX", "procPath" : "\/Applications\/ChimeraX-1.9.app\/Contents\/MacOS\/ChimeraX", "bundleInfo" : {"CFBundleShortVersionString":"1.9.0","CFBundleVersion":"1.9.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"}, "storeInfo" : {"deviceIdentifierForVendor":"C5B03F29-781E-5981-B62A-D9CB0762ED5F","thirdParty":true}, "parentProc" : "launchd", "parentPid" : 1, "coalitionName" : "edu.ucsf.cgl.ChimeraX", "crashReporterKey" : "CB4E980A-0873-E1D5-EDCE-43B1A3755214", "codeSigningID" : "edu.ucsf.cgl.ChimeraX", "codeSigningTeamID" : "LWV8X224YF", "codeSigningFlags" : 570491649, "codeSigningValidationCategory" : 6, "codeSigningTrustLevel" : 4294967295, "instructionByteStream" : {"beforePC":"fyMD1f17v6n9AwCRd+D\/l78DAJH9e8Go\/w9f1sADX9YQKYDSARAA1A==","atPC":"AwEAVH8jA9X9e7+p\/QMAkWzg\/5e\/AwCR\/XvBqP8PX9bAA1\/WcAqA0g=="}, "sleepWakeUUID" : "3120983D-03FA-44E9-BBF1-4FAF96DFBCAB", "sip" : "enabled", "vmRegionInfo" : "0x23fa6bdc2e18 is not in any region. Bytes after previous region: 39077422050841 Bytes before following region: 65994657878504\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n commpage (reserved) 1000000000-7000000000 [384.0G] ---\/--- SM=NUL reserved VM address space (unallocated)\n---> GAP OF 0x5f9000000000 BYTES\n MALLOC_NANO 600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV ", "exception" : {"codes":"0x0000000000000001, 0x0000a3fa6bdc2e18","rawCodes":[1,180295946743320],"type":"EXC_BAD_ACCESS","signal":"SIGSEGV","subtype":"KERN_INVALID_ADDRESS at 0x0000a3fa6bdc2e18 -> 0x000023fa6bdc2e18 (possible pointer authentication failure)"}, "termination" : {"flags":0,"code":11,"namespace":"SIGNAL","indicator":"Segmentation fault: 11","byProc":"ChimeraX","byPid":1607}, "vmregioninfo" : "0x23fa6bdc2e18 is not in any region. Bytes after previous region: 39077422050841 Bytes before following region: 65994657878504\n REGION TYPE START - END [ VSIZE] PRT\/MAX SHRMOD REGION DETAIL\n commpage (reserved) 1000000000-7000000000 [384.0G] ---\/--- SM=NUL reserved VM address space (unallocated)\n---> GAP OF 0x5f9000000000 BYTES\n MALLOC_NANO 600000000000-600020000000 [512.0M] rw-\/rwx SM=PRV ", "extMods" : {"caller":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"system":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"targeted":{"thread_create":0,"thread_set_state":0,"task_for_pid":0},"warnings":0}, "faultingThread" : 0, "threads" : 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All rights reserved. How to cite UCSF ChimeraX > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen_DQH_base.cxs opened ChimeraX session > select #1 22 atoms, 24 bonds, 1 residue, 1 model selected > ui tool show Contacts > contacts sel ignoreHiddenModels true log true Allowed overlap: -0.4 H-bond overlap reduction: 0.4 Ignore contacts between atoms separated by 4 bonds or less Detect intra-residue contacts: False Detect intra-molecule contacts: True 34 contacts atom1 atom2 overlap distance DQH #1/A DQH 402 O27 8fen #2/A THR 143 OG1 0.281 2.279 DQH #1/A DQH 402 C5 8fen #2/A LEU 207 CD1 0.265 3.195 DQH #1/A DQH 402 O23 8fen #2/A ASN 148 OD1 0.257 2.283 DQH #1/A DQH 402 O27 8fen #2/A THR 143 HG1 0.201 1.859 DQH #1/A DQH 402 O13 8fen #2/A THR 143 OG1 0.174 2.346 DQH #1/A DQH 402 C10 8fen #2/A THR 143 OG1 0.172 3.208 DQH #1/A DQH 402 C10 8fen #2/A THR 143 HG1 0.148 2.732 DQH #1/A DQH 402 O23 8fen #2/A ASN 148 CG 0.078 3.082 DQH #1/A DQH 402 C16 8fen #2/A GLN 242 OE1 0.046 3.194 DQH #1/A DQH 402 C9 8fen #2/A THR 143 OG1 0.044 3.066 DQH #1/A DQH 402 O13 8fen #2/A THR 143 HG1 0.042 1.978 DQH #1/A DQH 402 O13 8fen #2/A TYR 178 HH 0.010 2.010 DQH #1/A DQH 402 C9 8fen #2/A THR 143 HG1 -0.040 2.650 DQH #1/A DQH 402 O24 8fen #2/A GLN 242 OE1 -0.082 2.622 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 HD21 -0.115 2.175 DQH #1/A DQH 402 O27 8fen #2/A ALA 144 H -0.123 2.183 DQH #1/A DQH 402 O27 8fen #2/A ALA 144 N -0.127 2.812 DQH #1/A DQH 402 O27 8fen #2/A ALA 144 HB3 -0.130 2.590 DQH #1/A DQH 402 C4 8fen #2/A LEU 207 CD1 -0.154 3.464 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 ND2 -0.157 2.842 DQH #1/A DQH 402 O27 8fen #2/A ALA 144 CB -0.159 3.319 DQH #1/A DQH 402 C5 8fen #2/A LEU 207 HD12 -0.194 2.954 DQH #1/A DQH 402 O13 8fen #2/A TYR 178 OH -0.216 2.736 DQH #1/A DQH 402 C5 8fen #2/A LEU 207 HD13 -0.229 2.989 DQH #1/A DQH 402 C17 8fen #2/A GLN 242 OE1 -0.233 3.323 DQH #1/A DQH 402 O13 8fen #2/A THR 143 CB -0.241 3.361 DQH #1/A DQH 402 C19 8fen #2/A ALA 144 HB3 -0.287 3.047 DQH #1/A DQH 402 O27 8fen #2/A ALA 144 CA -0.298 3.458 DQH #1/A DQH 402 C18 8fen #2/A ASN 148 OD1 -0.309 3.399 DQH #1/A DQH 402 C19 8fen #2/A GLY 145 N -0.356 3.741 DQH #1/A DQH 402 C5 8fen #2/A LEU 207 HD11 -0.363 3.123 DQH #1/A DQH 402 C4 8fen #2/A LEU 207 HD12 -0.372 2.982 DQH #1/A DQH 402 C15 8fen #2/A ALA 144 HB3 -0.375 3.135 DQH #1/A DQH 402 O24 8fen #2/A GLN 242 CD -0.390 3.550 34 contacts > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 8 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A DQH 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A DQH 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A DQH 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A DQH 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8 hydrogen bonds found > close #4.1 > close #3-4 > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 8 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A DQH 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A DQH 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A DQH 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A DQH 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8 hydrogen bonds found > close #3.1 > view matrix camera > 0.61601,0.61631,-0.49061,16.229,0.423,-0.78419,-0.454,-5.2541,-0.66454,0.07214,-0.74377,-40.779 > swapaa interactive #2:148 Cys 8fen #2/A ASN 148: phi -117.1, psi 19.0 trans Changed 9 bond radii > select #2:148 14 atoms, 13 bonds, 1 residue, 1 model selected > ~label (#!2 & sel) residues > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250212_8FEN_DHM_A1model3.cxs" opened ChimeraX session > ui tool show "Side View" > hide sel surfaces > view matrix camera > 0.61601,0.61631,-0.49061,16.229,0.423,-0.78419,-0.454,-5.2541,-0.66454,0.07214,-0.74377,-40.779 > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DQH_base.cxs" opened ChimeraX session > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DQH_base.cxs" opened ChimeraX session > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 8 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A DQH 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A DQH 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A DQH 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A DQH 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8 hydrogen bonds found > close #3 > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > select #1 34 atoms, 36 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 6 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O27 8fen #2/A PRO 205 O DQH #1/A DQH 402 H27 3.495 2.759 DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 DQH #1/A DQH 402 H30 2.654 1.880 DQH #1/A DQH 402 O30 8fen #2/A TYR 178 OH DQH #1/A DQH 402 H30 3.163 2.352 8fen #2/A ALA 144 N DQH #1/A DQH 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A DQH 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A DQH 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 6 hydrogen bonds found > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" opened ChimeraX session > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Chain information for Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3 --- Chain | Description A | No description available Computing secondary structure > rename #3 A1 > matchmaker #3 to #1 No matrix compatible with both reference structure and all match structures > matchmaker #3 to #2 Computing secondary structure Parameters --- Chain pairing | bb Alignment algorithm | Needleman-Wunsch Similarity matrix | BLOSUM-62 SS fraction | 0.3 Gap open (HH/SS/other) | 18/18/6 Gap extend | 1 SS matrix | | | H | S | O ---|---|---|--- H | 6 | -9 | -6 S | | 6 | -6 O | | | 4 Iteration cutoff | 2 Matchmaker 8fen, chain A (#2) with A1, chain A (#3), sequence alignment score = 1522.3 RMSD between 307 pruned atom pairs is 0.625 angstroms; (across all 325 pairs: 1.244) > close #2 > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" > select #138 Nothing selected > select #2:138 Nothing selected > select #3:138 8 atoms, 7 bonds, 1 residue, 1 model selected > label sel text "{0.name} {0.number}{0.insertion_code}" > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" > swapaa interactive #3:138 Cys A1 #3/A ASN 138: phi -130.5, psi 2.4 trans Changed 9 bond radii > swapaa #!3/A:138 Cys criteria 1 rotLib Dunbrack Using Dunbrack library A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans Applying CYS rotamer (chi angles: -61.9) to A1 #!3/A CYS 138 > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 3 A1 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 A1 #3/A GLN 232 OE1 no hydrogen 2.563 N/A DQH #1/A DQH 402 O27 A1 #3/A SER 133 OG no hydrogen 2.619 N/A DQH #1/A DQH 402 O29 A1 #3/A THR 213 OG1 no hydrogen 2.989 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 A1 #3/A TYR 168 OH no hydrogen 3.188 N/A A1 #3/A SER 133 OG DQH #1/A DQH 402 O13 no hydrogen 2.808 N/A A1 #3/A SER 133 OG DQH #1/A DQH 402 O27 no hydrogen 2.619 N/A A1 #3/A GLY 135 N DQH #1/A DQH 402 O27 no hydrogen 3.284 N/A A1 #3/A TYR 168 OH DQH #1/A DQH 402 O13 no hydrogen 2.883 N/A A1 #3/A THR 213 OG1 DQH #1/A DQH 402 O29 no hydrogen 2.989 N/A 10 hydrogen bonds found > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" format session opened ChimeraX session > swapaa interactive #3:138 Cys A1 #3/A ASN 138: phi -130.5, psi 2.4 trans Changed 9 bond radii > hbonds #!3 & ~#!3/A:138 & ~solvent reveal true restrict #3.2 & ~@c,ca,n 0 hydrogen bonds found > clashes #!3 & ~#!3/A:138 & ~solvent radius 0.075 reveal true restrict #3.2 & > ~@c,ca,n 4 clashes > hbonds #!3 & ~#!3/A:138 & ~solvent reveal true restrict #3.2 & ~@c,ca,n 0 hydrogen bonds found > clashes #!3 & ~#!3/A:138 & ~solvent radius 0.075 reveal true restrict #3.2 & > ~@c,ca,n 4 clashes > swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack Using Dunbrack library A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138 > select #1/A:402@C17 1 atom, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > close #4 > close #2 > swapaa interactive #3:138 Cys A1 #3/A CYS 138: phi -130.5, psi 2.4 trans Changed 9 bond radii > swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack Using Dunbrack library A1 #!3/A CYS 138: phi -130.5, psi 2.4 trans Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138 > select #3:138 6 atoms, 5 bonds, 1 residue, 1 model selected > show sel atoms > ~label sel residues > label sel text "{0.name} {0.number}{0.insertion_code}" > select #3/A:147@OH 1 atom, 1 residue, 1 model selected > select up 12 atoms, 12 bonds, 1 residue, 1 model selected > hide sel atoms > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1mut.cxs" > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" opened ChimeraX session > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1*-AlphaFold_test_30028_A1*/test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Chain information for test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3 --- Chain | Description A | No description available Computing secondary structure > rename #3 to A1* Expected a keyword > rename #3 to A1star Expected a keyword > rename #3 A1* > matchmaker #3 to # Invalid "to" argument: invalid atoms specifier > matchmaker #3 to #2 Computing secondary structure Parameters --- Chain pairing | bb Alignment algorithm | Needleman-Wunsch Similarity matrix | BLOSUM-62 SS fraction | 0.3 Gap open (HH/SS/other) | 18/18/6 Gap extend | 1 SS matrix | | | H | S | O ---|---|---|--- H | 6 | -9 | -6 S | | 6 | -6 O | | | 4 Iteration cutoff | 2 Matchmaker 8fen, chain A (#2) with A1*, chain A (#3), sequence alignment score = 1542.4 RMSD between 312 pruned atom pairs is 0.596 angstroms; (across all 325 pairs: 0.914) > close #2 > select #3:138 9 atoms, 8 bonds, 1 residue, 1 model selected > label sel text "{0.name} {0.number}{0.insertion_code}" > select #3:136 6 atoms, 5 bonds, 1 residue, 1 model selected > label sel text "{0.name} {0.number}{0.insertion_code}" > select #3:138 9 atoms, 8 bonds, 1 residue, 1 model selected > ~label sel residues > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs" > swapaa interactive #3:136 Asn A1* #3/A CYS 136: phi -129.7, psi 3.1 trans Changed 180 bond radii No rotamers selected. Click the 'Calculate' button (not 'OK') to add a column to the table. > swapaa #!3/A:136 Asn criteria > 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36 > rotLib Dunbrack Using Dunbrack library A1* #!3/A CYS 136: phi -129.7, psi 3.1 trans Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136 using alt loc A Applying ASN rotamer (chi angles: -66.2 -64.3) to A1* #!3/A ASN 136 using alt loc B Applying ASN rotamer (chi angles: 62.9 34.7) to A1* #!3/A ASN 136 using alt loc C Applying ASN rotamer (chi angles: 62.9 -21.7) to A1* #!3/A ASN 136 using alt loc D Applying ASN rotamer (chi angles: -66.2 -36.5) to A1* #!3/A ASN 136 using alt loc E Applying ASN rotamer (chi angles: -66.2 -90.0) to A1* #!3/A ASN 136 using alt loc F Applying ASN rotamer (chi angles: 62.9 -50.3) to A1* #!3/A ASN 136 using alt loc G Applying ASN rotamer (chi angles: 62.9 63.1) to A1* #!3/A ASN 136 using alt loc H Applying ASN rotamer (chi angles: -66.2 -9.0) to A1* #!3/A ASN 136 using alt loc I Applying ASN rotamer (chi angles: -66.2 115.3) to A1* #!3/A ASN 136 using alt loc J Applying ASN rotamer (chi angles: -163.1 38.6) to A1* #!3/A ASN 136 using alt loc K Applying ASN rotamer (chi angles: -66.2 87.6) to A1* #!3/A ASN 136 using alt loc L Applying ASN rotamer (chi angles: -66.2 142.5) to A1* #!3/A ASN 136 using alt loc M Applying ASN rotamer (chi angles: 62.9 -79.2) to A1* #!3/A ASN 136 using alt loc N Applying ASN rotamer (chi angles: 62.9 92.2) to A1* #!3/A ASN 136 using alt loc O Applying ASN rotamer (chi angles: -163.1 65.5) to A1* #!3/A ASN 136 using alt loc P Applying ASN rotamer (chi angles: -163.1 11.8) to A1* #!3/A ASN 136 using alt loc Q Applying ASN rotamer (chi angles: -66.2 23.1) to A1* #!3/A ASN 136 using alt loc R Applying ASN rotamer (chi angles: -66.2 57.6) to A1* #!3/A ASN 136 using alt loc S Applying ASN rotamer (chi angles: -66.2 -117.2) to A1* #!3/A ASN 136 using alt loc T Applying ASN rotamer (chi angles: -66.2 171.0) to A1* #!3/A ASN 136 using alt loc U Applying ASN rotamer (chi angles: -163.1 94.1) to A1* #!3/A ASN 136 using alt loc V Applying ASN rotamer (chi angles: 62.9 -109.5) to A1* #!3/A ASN 136 using alt loc W Applying ASN rotamer (chi angles: -163.1 -17.0) to A1* #!3/A ASN 136 using alt loc X Applying ASN rotamer (chi angles: 62.9 122.3) to A1* #!3/A ASN 136 using alt loc Y Applying ASN rotamer (chi angles: -163.1 -111.7) to A1* #!3/A ASN 136 using alt loc Z Applying ASN rotamer (chi angles: -163.1 -140.1) to A1* #!3/A ASN 136 using alt loc a Applying ASN rotamer (chi angles: -163.1 -83.3) to A1* #!3/A ASN 136 using alt loc b Applying ASN rotamer (chi angles: -66.2 -155.4) to A1* #!3/A ASN 136 using alt loc c Applying ASN rotamer (chi angles: 62.9 -141.9) to A1* #!3/A ASN 136 using alt loc d Applying ASN rotamer (chi angles: -163.1 -51.4) to A1* #!3/A ASN 136 using alt loc e Applying ASN rotamer (chi angles: -163.1 -169.1) to A1* #!3/A ASN 136 using alt loc f Applying ASN rotamer (chi angles: 62.9 155.0) to A1* #!3/A ASN 136 using alt loc g Applying ASN rotamer (chi angles: 62.9 -173.1) to A1* #!3/A ASN 136 using alt loc h Applying ASN rotamer (chi angles: -163.1 124.9) to A1* #!3/A ASN 136 using alt loc i Applying ASN rotamer (chi angles: -163.1 159.7) to A1* #!3/A ASN 136 using alt loc j > swapaa interactive #3:136 Asn A1* #3/A ASN 136: phi -129.7, psi 3.1 trans Changed 180 bond radii > clashes #!3 & ~#!3/A:136 & ~solvent radius 0.075 reveal true restrict #3.2 & > ~@c,ca,n 145 clashes > swapaa #!3/A:136 Asn criteria 1 rotLib Dunbrack Using Dunbrack library A1* #!3/A ASN 136: phi -129.7, psi 3.1 trans Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136 > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > close #2 > rename #3 A1*mut > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*mut.cxs" > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 3 A1*mut 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 A1*mut #3/A GLN 230 OE1 no hydrogen 2.968 N/A DQH #1/A DQH 402 O27 A1*mut #3/A SER 131 OG no hydrogen 2.492 N/A DQH #1/A DQH 402 O29 A1*mut #3/A THR 211 OG1 no hydrogen 2.856 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 A1*mut #3/A TYR 166 OH no hydrogen 3.239 N/A A1*mut #3/A SER 131 OG DQH #1/A DQH 402 O13 no hydrogen 2.787 N/A A1*mut #3/A SER 131 OG DQH #1/A DQH 402 O27 no hydrogen 2.492 N/A A1*mut #3/A GLY 133 N DQH #1/A DQH 402 O27 no hydrogen 3.339 N/A A1*mut #3/A TYR 166 OH DQH #1/A DQH 402 O13 no hydrogen 2.862 N/A A1*mut #3/A THR 211 OG1 DQH #1/A DQH 402 O29 no hydrogen 2.856 N/A 10 hydrogen bonds found > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*mut_Hbondds.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs" opened ChimeraX session > select #1/A:402@C19 1 atom, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > select up 2723 atoms, 2784 bonds, 354 residues, 2 models selected > select down 22 atoms, 24 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 3 A1* 12 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A DQH 402 O24 A1* #3/A GLN 230 OE1 no hydrogen 2.968 N/A DQH #1/A DQH 402 O27 A1* #3/A SER 131 OG no hydrogen 2.492 N/A DQH #1/A DQH 402 O29 A1* #3/A THR 211 OG1 no hydrogen 2.856 N/A DQH #1/A DQH 402 O30 DQH #1/A DQH 402 O13 no hydrogen 2.654 N/A DQH #1/A DQH 402 O30 A1* #3/A TYR 166 OH no hydrogen 3.239 N/A A1* #3/A SER 131 OG DQH #1/A DQH 402 O13 no hydrogen 2.787 N/A A1* #3/A SER 131 OG DQH #1/A DQH 402 O27 no hydrogen 2.492 N/A A1* #3/A GLY 133 N DQH #1/A DQH 402 O27 no hydrogen 3.339 N/A A1* #3/A CYS 136 SG DQH #1/A DQH 402 O23 no hydrogen 2.289 N/A A1* #3/A CYS 136 SG DQH #1/A DQH 402 O24 no hydrogen 3.105 N/A A1* #3/A TYR 166 OH DQH #1/A DQH 402 O13 no hydrogen 2.862 N/A A1* #3/A THR 211 OG1 DQH #1/A DQH 402 O29 no hydrogen 2.856 N/A 12 hydrogen bonds found > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*_Hbonds.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" opened ChimeraX session > select #1/A:402@O23 1 atom, 1 residue, 1 model selected > ui tool show "Change Chain IDs" > ui tool show "Build Structure" > build modify #1/A:402@O23 O 2 geometry tetrahedral resName UNL > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1.cxs" opened ChimeraX session > select #1/A:402@O23 1 atom, 1 residue, 1 model selected > ui tool show "Build Structure" > build modify #1/A:402@O23 H 1 name H1 resName UNL > ui tool show "Build Structure" > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHK_A1.cxs" > swapaa interactive #3:138 Cys A1 #3/A ASN 138: phi -130.5, psi 2.4 trans Changed 9 bond radii > swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack Using Dunbrack library A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138 > select #3:138 6 atoms, 5 bonds, 1 residue, 1 model selected > ~label sel residues > label sel text "{0.name} {0.number}{0.insertion_code}" > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHK_A1mut.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHQ_A1*.cxs" opened ChimeraX session > select #1/A:402@O23 1 atom, 1 residue, 1 model selected > ui tool show "Build Structure" > build modify #1/A:402@O23 H 1 name H1 resName UNL > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHK_A1*.cxs" > swapaa interactive #3:136 Asn A1* #3/A CYS 136: phi -129.7, psi 3.1 trans Changed 180 bond radii > swapaa #!3/A:136 Asn criteria 1 rotLib Dunbrack Using Dunbrack library A1* #!3/A CYS 136: phi -129.7, psi 3.1 trans Applying ASN rotamer (chi angles: 62.9 6.5) to A1* #!3/A ASN 136 > select #3:136 8 atoms, 7 bonds, 1 residue, 1 model selected > ~label sel residues > label sel text "{0.name} {0.number}{0.insertion_code}" > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHK_A1*mut.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best > model)/DHM_manualdock/250212_8FEN_DHM_finalmanualdock.cxs" opened ChimeraX session > rename #2 DHM > select up 2 atoms, 1 bond, 1 residue, 1 model selected > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DHQ_DHMmanualdock.cxs" > close #1 > select #2/?:1@C6 1 atom, 1 residue, 1 model selected > select up 35 atoms, 37 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 2 DHM 3 Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb 9 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DHM #2/? UNL 1 O4 DHM #2/? UNL 1 O3 DHM #2/? UNL 1 H8 2.598 1.776 DHM #2/? UNL 1 O5 Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLN 232 OE1 DHM #2/? UNL 1 H9 3.020 2.156 DHM #2/? UNL 1 O7 Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A THR 213 OG1 DHM #2/? UNL 1 H11 2.824 2.054 Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A SER 133 OG DHM #2/? UNL 1 O2 no hydrogen 2.497 N/A Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A SER 133 OG DHM #2/? UNL 1 O3 no hydrogen 3.072 N/A Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLY 135 N DHM #2/? UNL 1 O2 no hydrogen 3.218 N/A Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A TYR 168 OH DHM #2/? UNL 1 O3 no hydrogen 3.037 N/A Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A THR 213 OG1 DHM #2/? UNL 1 O7 no hydrogen 2.824 N/A Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3/A GLN 232 N DHM #2/? UNL 1 O5 no hydrogen 3.217 N/A 9 hydrogen bonds found > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best > model)/DHM_manualdock/250212_8FEN_DHM_manualdock_torsion.cxs" opened ChimeraX session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best > model)/DHM_manualdock/250212_8FEN_DHM_finalmanualdock.cxs" opened ChimeraX session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DHQ_DHMmanualdock.cxs" opened ChimeraX session > close #1 > rename #3 A1 > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 35 atoms, 37 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 2 DHM 3 A1 9 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DHM #2/? UNL 1 O4 DHM #2/? UNL 1 O3 DHM #2/? UNL 1 H8 2.598 1.776 DHM #2/? UNL 1 O5 A1 #3/A GLN 232 OE1 DHM #2/? UNL 1 H9 3.020 2.156 DHM #2/? UNL 1 O7 A1 #3/A THR 213 OG1 DHM #2/? UNL 1 H11 2.824 2.054 A1 #3/A SER 133 OG DHM #2/? UNL 1 O2 no hydrogen 2.497 N/A A1 #3/A SER 133 OG DHM #2/? UNL 1 O3 no hydrogen 3.072 N/A A1 #3/A GLY 135 N DHM #2/? UNL 1 O2 no hydrogen 3.218 N/A A1 #3/A TYR 168 OH DHM #2/? UNL 1 O3 no hydrogen 3.037 N/A A1 #3/A THR 213 OG1 DHM #2/? UNL 1 O7 no hydrogen 2.824 N/A A1 #3/A GLN 232 N DHM #2/? UNL 1 O5 no hydrogen 3.217 N/A 9 hydrogen bonds found > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DHQ_DHMmanualdock_Hbonds.cxs" > ui mousemode right "move picked models" > ui mousemode right "translate selected atoms" > ui mousemode right "rotate selected models" > view matrix models > #2,0.78526,-0.3061,0.53821,51.035,-0.32322,-0.94407,-0.065337,26.485,0.5281,-0.12265,-0.84028,9.4542 > close #1 > view matrix models > #2,0.76165,-0.30442,0.57203,50.969,-0.37399,-0.92742,0.004406,26.349,0.52918,-0.21729,-0.82022,9.4166 > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 2 DHM 3 A1 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DHM #2/? UNL 1 O4 DHM #2/? UNL 1 O3 DHM #2/? UNL 1 H8 2.598 1.776 DHM #2/? UNL 1 O4 A1 #3/A TYR 168 OH DHM #2/? UNL 1 H8 3.254 2.506 DHM #2/? UNL 1 O5 A1 #3/A GLN 232 OE1 DHM #2/? UNL 1 H9 3.034 2.117 DHM #2/? UNL 1 O7 A1 #3/A THR 213 OG1 DHM #2/? UNL 1 H11 2.800 2.013 A1 #3/A SER 133 OG DHM #2/? UNL 1 O2 no hydrogen 2.335 N/A A1 #3/A SER 133 OG DHM #2/? UNL 1 O3 no hydrogen 2.832 N/A A1 #3/A GLY 135 N DHM #2/? UNL 1 O2 no hydrogen 2.989 N/A A1 #3/A TYR 168 OH DHM #2/? UNL 1 O3 no hydrogen 2.772 N/A A1 #3/A THR 213 OG1 DHM #2/? UNL 1 O7 no hydrogen 2.800 N/A A1 #3/A GLN 232 N DHM #2/? UNL 1 O5 no hydrogen 3.195 N/A 10 hydrogen bonds found > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Showing > effect of H bonds/8fen_DHQ_DHMmanualdockrot_Hbonds.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" opened ChimeraX session > select #1/A:402@C16 1 atom, 1 residue, 1 model selected > ui tool show "Build Structure" > select #1/A:402@C17 1 atom, 1 residue, 1 model selected > select up 22 atoms, 24 bonds, 1 residue, 1 model selected > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > select #1/A:402@H16 1 atom, 1 residue, 1 model selected > build modify #1/A:402@H16 O 2 geometry linear name O1 resName UNL > select #1/A:402@H23 1 atom, 1 residue, 1 model selected > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMlinearbond.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHM_Hbonds.cxs" opened ChimeraX session > view matrix models > #2,0.98629,0.083579,-0.14227,0.70391,-0.079822,0.9963,0.031922,4.0815,0.14442,-0.020128,0.98931,-7.3854 > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" opened ChimeraX session > select #1/A:402@C16 1 atom, 1 residue, 1 model selected > ui tool show "Selection Inspector" > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > select #1/A:402@H16 1 atom, 1 residue, 1 model selected > ui mousemode right translate > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" opened ChimeraX session > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > select #1/A:402@H16 1 atom, 1 residue, 1 model selected > ui tool show "Build Structure" > build modify #1/A:402@H16 O 2 geometry trigonal name O1 resName UNL > build modify #1/A:402@O1 O 2 geometry trigonal > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMtrigonalbond.cxs" > select up 35 atoms, 37 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 7 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A UNL 402 O27 8fen #2/A PRO 205 O DQH #1/A UNL 402 H27 3.495 2.759 DQH #1/A UNL 402 O30 DQH #1/A UNL 402 O13 DQH #1/A UNL 402 H30 2.654 1.880 DQH #1/A UNL 402 O30 8fen #2/A TYR 178 OH DQH #1/A UNL 402 H30 3.163 2.352 8fen #2/A ALA 144 N DQH #1/A UNL 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A UNL 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A UNL 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8fen #2/A GLN 242 N DQH #1/A UNL 402 O1 8fen #2/A GLN 242 H 3.232 2.398 7 hydrogen bonds found > select #2:143 14 atoms, 13 bonds, 1 residue, 1 model selected > show sel atoms > close #3 > select #1/A:402@H11 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #2/A:174@CG2 1 atom, 1 residue, 1 model selected > select #1/A:402@H30 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H1 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H29 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H5 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H15 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H2 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H23 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H19 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H10 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H24 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H27 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMtrigonalbond_Hdeleted.cxs" > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 23 atoms, 25 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A UNL 402 O1 8fen #2/A GLN 242 OE1 no hydrogen 2.328 N/A DQH #1/A UNL 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A UNL 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A UNL 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A UNL 402 O30 DQH #1/A UNL 402 O13 no hydrogen 2.654 N/A DQH #1/A UNL 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A UNL 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A UNL 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A UNL 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8fen #2/A GLN 242 N DQH #1/A UNL 402 O1 8fen #2/A GLN 242 H 3.232 2.398 10 hydrogen bonds found > close session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQH_base.cxs" format session opened ChimeraX session > select #1/A:402@C16 1 atom, 1 residue, 1 model selected > addh #1 Summary of feedback from adding hydrogens to DQH #1 --- notes | Chain-initial residues that are actual N termini: Chain-initial residues that are not actual N termini: Chain-final residues that are actual C termini: Chain-final residues that are not actual C termini: 1 hydrogen bonds 12 hydrogens added > select #1/A:402@H16 1 atom, 1 residue, 1 model selected > ui tool show "Build Structure" > build modify #1/A:402@H16 O 2 geometry tetrahedral name O1 resName UNL > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMtetrahedralbond.cxs" > select #1/A:402@H19 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H23 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H2 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H15 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H10 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H11 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H30 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H5 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H29 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #2/A:32@HB 1 atom, 1 residue, 1 model selected > select #1/A:402@H1 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H27 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H24 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMtetrahedralbond_Hdeleted.cxs" > select #1/A:402@C11 1 atom, 1 residue, 1 model selected > select up 23 atoms, 25 bonds, 1 residue, 1 model selected > select up 4985 atoms, 5046 bonds, 327 residues, 2 models selected > select down 23 atoms, 25 bonds, 1 residue, 2 models selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A UNL 402 O1 8fen #2/A GLN 242 OE1 no hydrogen 2.272 N/A DQH #1/A UNL 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A UNL 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A UNL 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A UNL 402 O30 DQH #1/A UNL 402 O13 no hydrogen 2.654 N/A DQH #1/A UNL 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A UNL 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A UNL 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A UNL 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8fen #2/A GLN 242 N DQH #1/A UNL 402 O1 8fen #2/A GLN 242 H 3.123 2.291 10 hydrogen bonds found > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMlinearbond.cxs" opened ChimeraX session > select #1/A:402@H15 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H19 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H23 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H29 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H2 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H11 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H30 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H1 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H5 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H27 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H10 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select #1/A:402@H24 1 atom, 1 residue, 1 model selected > delete atoms sel > delete bonds sel > select up 2 atoms, 1 bond, 1 residue, 1 model selected > select up 23 atoms, 25 bonds, 1 residue, 1 model selected > ui tool show H-Bonds > hbonds sel color #ff37fe dashes 6 showDist true reveal true retainCurrent > true log true Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: 1 DQH 2 8fen 10 H-bonds H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): DQH #1/A UNL 402 O1 8fen #2/A GLN 242 OE1 no hydrogen 2.328 N/A DQH #1/A UNL 402 O24 8fen #2/A GLN 242 OE1 no hydrogen 2.622 N/A DQH #1/A UNL 402 O27 8fen #2/A THR 143 OG1 no hydrogen 2.279 N/A DQH #1/A UNL 402 O27 8fen #2/A PRO 205 O no hydrogen 3.495 N/A DQH #1/A UNL 402 O30 DQH #1/A UNL 402 O13 no hydrogen 2.654 N/A DQH #1/A UNL 402 O30 8fen #2/A TYR 178 OH no hydrogen 3.163 N/A 8fen #2/A ALA 144 N DQH #1/A UNL 402 O27 8fen #2/A ALA 144 H 2.812 2.183 8fen #2/A ASN 148 ND2 DQH #1/A UNL 402 O24 8fen #2/A ASN 148 HD21 2.842 2.175 8fen #2/A TYR 178 OH DQH #1/A UNL 402 O13 8fen #2/A TYR 178 HH 2.736 2.010 8fen #2/A GLN 242 N DQH #1/A UNL 402 O1 8fen #2/A GLN 242 H 3.232 2.398 10 hydrogen bonds found > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMlinearbond_Hdeleted.cxs" > close #3 > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_scores_rank_001_alphafold2_ptm_model_3_seed_000.json Traceback (most recent call last): File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/open_command/dialog.py", line 334, in _qt_safe run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + ("" File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/core/commands/run.py", line 49, in run results = command.run(text, log=log, return_json=return_json) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/core/commands/cli.py", line 3213, in run result = ci.function(session, **kw_args) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/open_command/cmd.py", line 132, in cmd_open models = Command(session, registry=registry).run(provider_cmd_text, log=log)[0] ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/core/commands/cli.py", line 3213, in run result = ci.function(session, **kw_args) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/open_command/cmd.py", line 215, in provider_open models, status = collated_open(session, None, [data], data_format, _add_models, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/open_command/cmd.py", line 526, in collated_open return remember_data_format() ^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/open_command/cmd.py", line 497, in remember_data_format models, status = func(*func_args, **func_kw) ^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/alphafold/__init__.py", line 129, in open pae = alphafold_pae(session, file = path, **kw) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/alphafold/pae.py", line 1445, in alphafold_pae structure = _guess_pae_associated_structure(session, file) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/alphafold/pae.py", line 1504, in _guess_pae_associated_structure structs = [m for m in session.models.list(type = AtomicStructure) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Applications/ChimeraX-1.9.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site- packages/chimerax/alphafold/pae.py", line 1505, in if hasattr(m, 'filename') and dirname(m.filename) == dirname(pae_path)] ^^^^^^^^^^^^^^^^^^^ File "", line 152, in dirname TypeError: expected str, bytes or os.PathLike object, not NoneType TypeError: expected str, bytes or os.PathLike object, not NoneType File "", line 152, in dirname See log for complete Python traceback. > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1-AlphaFold_Heidi_A1_repeat_1a660/Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Chain information for Heidi_A1_repeat_1a660_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3 --- Chain | Description A | No description available Computing secondary structure > rename #3 A1 > matchmaker #3 to #2 Computing secondary structure Parameters --- Chain pairing | bb Alignment algorithm | Needleman-Wunsch Similarity matrix | BLOSUM-62 SS fraction | 0.3 Gap open (HH/SS/other) | 18/18/6 Gap extend | 1 SS matrix | | | H | S | O ---|---|---|--- H | 6 | -9 | -6 S | | 6 | -6 O | | | 4 Iteration cutoff | 2 Matchmaker 8fen, chain A (#2) with A1, chain A (#3), sequence alignment score = 1522.3 RMSD between 307 pruned atom pairs is 0.625 angstroms; (across all 325 pairs: 1.244) > rename #1 DHM > close #2 > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHM_A1.cxs" > swapaa interactive #3:138 Cys A1 #3/A ASN 138: phi -130.5, psi 2.4 trans Changed 9 bond radii > swapaa #!3/A:138 Cys criteria 2 rotLib Dunbrack Using Dunbrack library A1 #!3/A ASN 138: phi -130.5, psi 2.4 trans Applying CYS rotamer (chi angles: 66.3) to A1 #!3/A CYS 138 > select #3:138 6 atoms, 5 bonds, 1 residue, 1 model selected > label sel text "{0.name} {0.number}{0.insertion_code}" > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHM_A1mut.cxs" > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMlinearbond.cxs" opened ChimeraX session > open > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/8fen > and substrates/8fen_DQHtoDHMlinearbond_Hdeleted.cxs" opened ChimeraX session > rename #1 DHM > close #3 > open > /Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/A1*-AlphaFold_test_30028_A1*/test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb Chain information for test_30028_unrelaxed_rank_001_alphafold2_ptm_model_3_seed_000.pdb #3 --- Chain | Description A | No description available Computing secondary structure > rename #3 A1* > matchmaker #3 to #2 Computing secondary structure Parameters --- Chain pairing | bb Alignment algorithm | Needleman-Wunsch Similarity matrix | BLOSUM-62 SS fraction | 0.3 Gap open (HH/SS/other) | 18/18/6 Gap extend | 1 SS matrix | | | H | S | O ---|---|---|--- H | 6 | -9 | -6 S | | 6 | -6 O | | | 4 Iteration cutoff | 2 Matchmaker 8fen, chain A (#2) with A1*, chain A (#3), sequence alignment score = 1542.4 RMSD between 312 pruned atom pairs is 0.596 angstroms; (across all 325 pairs: 0.914) > close #2 > save > "/Users/Hester/ownCloud2/Bioinformatics/Protein_modeling/Maize_DFR/ChimeraX_sessions/Carried > out using model 3 (best model)/250319_8FEN_DHM_A1*.cxs" ===== Log before crash end ===== Log: Startup Messages --- note | available bundle cache has not been initialized yet UCSF ChimeraX version: 1.9 (2024-12-11) © 2016-2024 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX OpenGL version: 4.1 Metal - 88.1 OpenGL renderer: Apple M2 Pro OpenGL vendor: Apple Python: 3.11.4 Locale: UTF-8 Qt version: PyQt6 6.7.1, Qt 6.7.1 Qt runtime version: 6.7.3 Qt platform: cocoa Hardware: Hardware Overview: Model Name: MacBook Pro Model Identifier: Mac14,9 Model Number: Z17G00135D/A Chip: Apple M2 Pro Total Number of Cores: 10 (6 performance and 4 efficiency) Memory: 16 GB System Firmware Version: 10151.140.19 OS Loader Version: 10151.140.19 Software: System Software Overview: System Version: macOS 14.6.1 (23G93) Kernel Version: Darwin 23.6.0 Time since boot: 4 hours, 18 minutes Graphics/Displays: Apple M2 Pro: Chipset Model: Apple M2 Pro Type: GPU Bus: Built-In Total Number of Cores: 16 Vendor: Apple (0x106b) Metal Support: Metal 3 Displays: PN-70TA3/B3: Resolution: 1920 x 1080 (1080p FHD - Full High Definition) UI Looks like: 1920 x 1080 @ 60.00Hz Main Display: Yes Mirror: On Mirror Status: Master Mirror Online: Yes Rotation: Supported Television: Yes Color LCD: Display Type: Built-in Liquid Retina XDR Display Resolution: 3024 x 1964 Retina Mirror: On Mirror Status: Hardware Mirror Online: Yes Automatically Adjust Brightness: Yes Connection Type: Internal Installed Packages: alabaster: 1.0.0 anyio: 4.7.0 appdirs: 1.4.4 appnope: 0.1.4 asttokens: 3.0.0 auditwheel: 6.1.0 babel: 2.16.0 beautifulsoup4: 4.12.3 blockdiag: 3.0.0 blosc2: 3.0.0 build: 1.2.1 certifi: 2023.11.17 cftime: 1.6.4.post1 charset-normalizer: 3.4.0 ChimeraX-AddCharge: 1.5.18 ChimeraX-AddH: 2.2.6 ChimeraX-AlignmentAlgorithms: 2.0.2 ChimeraX-AlignmentHdrs: 3.5 ChimeraX-AlignmentMatrices: 2.1 ChimeraX-Alignments: 2.16.1 ChimeraX-AlphaFold: 1.0.1 ChimeraX-AltlocExplorer: 1.1.2 ChimeraX-AmberInfo: 1.0 ChimeraX-Arrays: 1.1 ChimeraX-Atomic: 1.58.8 ChimeraX-AtomicLibrary: 14.1.11 ChimeraX-AtomSearch: 2.0.1 ChimeraX-AxesPlanes: 2.4 ChimeraX-BasicActions: 1.1.2 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 3.0.0 ChimeraX-BondRot: 2.0.4 ChimeraX-BugReporter: 1.0.1 ChimeraX-BuildStructure: 2.13.1 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.4.0 ChimeraX-ButtonPanel: 1.0.1 ChimeraX-CageBuilder: 1.0.1 ChimeraX-CellPack: 1.0 ChimeraX-Centroids: 1.4 ChimeraX-ChangeChains: 1.1 ChimeraX-CheckWaters: 1.4 ChimeraX-ChemGroup: 2.0.1 ChimeraX-Clashes: 2.3 ChimeraX-ColorActions: 1.0.5 ChimeraX-ColorGlobe: 1.0 ChimeraX-ColorKey: 1.5.6 ChimeraX-CommandLine: 1.2.5 ChimeraX-ConnectStructure: 2.0.1 ChimeraX-Contacts: 1.0.1 ChimeraX-Core: 1.9 ChimeraX-CoreFormats: 1.2 ChimeraX-coulombic: 1.4.4 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-CrystalContacts: 1.0.1 ChimeraX-DataFormats: 1.2.3 ChimeraX-Dicom: 1.2.6 ChimeraX-DistMonitor: 1.4.2 ChimeraX-DockPrep: 1.1.3 ChimeraX-Dssp: 2.0 ChimeraX-EMDB-SFF: 1.0 ChimeraX-ESMFold: 1.0 ChimeraX-FileHistory: 1.0.1 ChimeraX-FunctionKey: 1.0.1 ChimeraX-Geometry: 1.3 ChimeraX-gltf: 1.0 ChimeraX-Graphics: 1.4.1 ChimeraX-Hbonds: 2.5 ChimeraX-Help: 1.3 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.1 ChimeraX-ImageFormats: 1.2 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0.3 ChimeraX-ItemsInspection: 1.0.1 ChimeraX-IUPAC: 1.0 ChimeraX-KVFinder: 1.2.1 ChimeraX-Label: 1.1.14 ChimeraX-ListInfo: 1.2.2 ChimeraX-Log: 1.2 ChimeraX-LookingGlass: 1.1 ChimeraX-Maestro: 1.9.1 ChimeraX-Map: 1.3 ChimeraX-MapData: 2.0 ChimeraX-MapEraser: 1.0.1 ChimeraX-MapFilter: 2.0.1 ChimeraX-MapFit: 2.0 ChimeraX-MapSeries: 2.1.1 ChimeraX-Markers: 1.0.1 ChimeraX-Mask: 1.0.2 ChimeraX-MatchMaker: 2.1.6 ChimeraX-MCopy: 1.0 ChimeraX-MDcrds: 2.7.2 ChimeraX-MedicalToolbar: 1.1 ChimeraX-Meeting: 1.0.1 ChimeraX-MLP: 1.1.1 ChimeraX-mmCIF: 2.14.2 ChimeraX-MMTF: 2.2 ChimeraX-ModelArchive: 1.0 ChimeraX-Modeller: 1.5.18 ChimeraX-ModelPanel: 1.5 ChimeraX-ModelSeries: 1.0.1 ChimeraX-Mol2: 2.0.3 ChimeraX-Mole: 1.0 ChimeraX-Morph: 1.0.2 ChimeraX-MouseModes: 1.2 ChimeraX-Movie: 1.0 ChimeraX-MutationScores: 1.0 ChimeraX-Neuron: 1.0 ChimeraX-Nifti: 1.2 ChimeraX-NMRSTAR: 1.0.2 ChimeraX-NRRD: 1.2 ChimeraX-Nucleotides: 2.0.3 ChimeraX-OpenCommand: 1.14 ChimeraX-OrthoPick: 1.0.1 ChimeraX-PDB: 2.7.6 ChimeraX-PDBBio: 1.0.1 ChimeraX-PDBLibrary: 1.0.4 ChimeraX-PDBMatrices: 1.0 ChimeraX-PickBlobs: 1.0.1 ChimeraX-Positions: 1.0 ChimeraX-PresetMgr: 1.1.2 ChimeraX-PubChem: 2.2 ChimeraX-ReadPbonds: 1.0.1 ChimeraX-Registration: 1.1.2 ChimeraX-RemoteControl: 1.0 ChimeraX-RenderByAttr: 1.6.2 ChimeraX-RenumberResidues: 1.1 ChimeraX-ResidueFit: 1.0.1 ChimeraX-RestServer: 1.3.1 ChimeraX-RNALayout: 1.0 ChimeraX-RotamerLibMgr: 4.0 ChimeraX-RotamerLibsDunbrack: 2.0 ChimeraX-RotamerLibsDynameomics: 2.0 ChimeraX-RotamerLibsRichardson: 2.0 ChimeraX-SaveCommand: 1.5.1 ChimeraX-SchemeMgr: 1.0 ChimeraX-SDF: 2.0.2 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0.1 ChimeraX-Segmentations: 3.5.6 ChimeraX-SelInspector: 1.0 ChimeraX-SeqView: 2.14 ChimeraX-Shape: 1.0.1 ChimeraX-Shell: 1.0.1 ChimeraX-Shortcuts: 1.2.0 ChimeraX-ShowSequences: 1.0.3 ChimeraX-SideView: 1.0.1 ChimeraX-SimilarStructures: 1.0.1 ChimeraX-Smiles: 2.1.2 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.18.1 ChimeraX-STL: 1.0.1 ChimeraX-Storm: 1.0 ChimeraX-StructMeasure: 1.2.1 ChimeraX-Struts: 1.0.1 ChimeraX-Surface: 1.0.1 ChimeraX-SwapAA: 2.0.1 ChimeraX-SwapRes: 2.5 ChimeraX-TapeMeasure: 1.0 ChimeraX-TaskManager: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.2.3 ChimeraX-ToolshedUtils: 1.2.4 ChimeraX-Topography: 1.0 ChimeraX-ToQuest: 1.0 ChimeraX-Tug: 1.0.1 ChimeraX-UI: 1.41 ChimeraX-Umap: 1.0 ChimeraX-uniprot: 2.3.1 ChimeraX-UnitCell: 1.0.1 ChimeraX-ViewDockX: 1.4.4 ChimeraX-VIPERdb: 1.0 ChimeraX-Vive: 1.1 ChimeraX-VolumeMenu: 1.0.1 ChimeraX-vrml: 1.0 ChimeraX-VTK: 1.0 ChimeraX-WavefrontOBJ: 1.0 ChimeraX-WebCam: 1.0.2 ChimeraX-WebServices: 1.1.4 ChimeraX-Zone: 1.0.1 colorama: 0.4.6 comm: 0.2.2 contourpy: 1.3.1 cxservices: 1.2.3 cycler: 0.12.1 Cython: 3.0.10 debugpy: 1.8.9 decorator: 5.1.1 docutils: 0.21.2 executing: 2.1.0 filelock: 3.15.4 fonttools: 4.55.3 funcparserlib: 2.0.0a0 glfw: 2.8.0 grako: 3.16.5 h11: 0.14.0 h5py: 3.12.1 html2text: 2024.2.26 httpcore: 1.0.7 httpx: 0.28.1 idna: 3.10 ihm: 1.3 imagecodecs: 2024.6.1 imagesize: 1.4.1 ipykernel: 6.29.5 ipython: 8.26.0 ipywidgets: 8.1.5 jedi: 0.19.1 Jinja2: 3.1.4 jupyter_client: 8.6.2 jupyter_core: 5.7.2 jupyterlab_widgets: 3.0.13 kiwisolver: 1.4.7 line_profiler: 4.1.3 lxml: 5.2.2 lz4: 4.3.3 MarkupSafe: 3.0.2 matplotlib: 3.9.2 matplotlib-inline: 0.1.7 msgpack: 1.0.8 ndindex: 1.9.2 nest-asyncio: 1.6.0 netCDF4: 1.6.5 networkx: 3.3 nibabel: 5.2.0 nptyping: 2.5.0 numexpr: 2.10.2 numpy: 1.26.4 openvr: 1.26.701 packaging: 23.2 ParmEd: 4.2.2 parso: 0.8.4 pep517: 0.13.1 pexpect: 4.9.0 pillow: 10.4.0 pip: 24.2 pkginfo: 1.11.1 platformdirs: 4.3.6 prompt_toolkit: 3.0.48 psutil: 6.0.0 ptyprocess: 0.7.0 pure_eval: 0.2.3 py-cpuinfo: 9.0.0 pycollada: 0.8 pydicom: 2.4.4 pyelftools: 0.31 Pygments: 2.18.0 pynmrstar: 3.3.4 pynrrd: 1.0.0 PyOpenGL: 3.1.7 PyOpenGL-accelerate: 3.1.7 pyopenxr: 1.0.3401 pyparsing: 3.2.0 pyproject_hooks: 1.2.0 PyQt6-commercial: 6.7.1 PyQt6-Qt6: 6.7.3 PyQt6-WebEngine-commercial: 6.7.0 PyQt6-WebEngine-Qt6: 6.7.3 PyQt6-WebEngineSubwheel-Qt6: 6.7.3 PyQt6_sip: 13.8.0 python-dateutil: 2.9.0.post0 pytz: 2024.2 pyzmq: 26.2.0 qtconsole: 5.5.2 QtPy: 2.4.2 qtshim: 1.0 RandomWords: 0.4.0 requests: 2.32.3 scipy: 1.14.0 setuptools: 72.1.0 sfftk-rw: 0.8.1 six: 1.16.0 sniffio: 1.3.1 snowballstemmer: 2.2.0 sortedcontainers: 2.4.0 soupsieve: 2.6 Sphinx: 8.0.2 sphinx-autodoc-typehints: 2.2.3 sphinxcontrib-applehelp: 2.0.0 sphinxcontrib-blockdiag: 3.0.0 sphinxcontrib-devhelp: 2.0.0 sphinxcontrib-htmlhelp: 2.1.0 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 2.0.0 sphinxcontrib-serializinghtml: 2.0.0 stack-data: 0.6.3 superqt: 0.6.3 tables: 3.10.1 tcia_utils: 1.5.1 tifffile: 2024.7.24 tinyarray: 1.2.4 tornado: 6.4.2 traitlets: 5.14.3 typing_extensions: 4.12.2 tzdata: 2024.2 urllib3: 2.2.3 wcwidth: 0.2.13 webcolors: 24.6.0 wheel: 0.43.0 wheel-filename: 1.4.1 widgetsnbextension: 4.0.13
Change History (2)
comment:1 by , 7 months ago
Component: | Unassigned → Window Toolkit |
---|---|
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → assigned |
Summary: | ChimeraX bug report submission → Crash on Mac waking from sleep |
comment:2 by , 7 months ago
Resolution: | → duplicate |
---|---|
Status: | assigned → closed |
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